(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C29H31N3O5 — CID 126159725

About (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126159725) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126159725
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1
• InChI: InChI=1S/C29H31N3O5/c1-3-36-25-12-8-23(9-13-25)31-27(33)19-37-26-14-10-24(11-15-26)32-18-22(16-28(32)34)29(35)30-17-21-6-4-20(2)5-7-21/h4-15,22H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t22-/m0/s1
• InChIKey: HZKNWXWLBVROER-QFIPXVFZSA-N
• XLogP: 4.08
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 126159725) is (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1.

What is the InChIKey of (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HZKNWXWLBVROER-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-3-36-25-12-8-23(9-13-25)31-27(33)19-37-26-14-10-24(11-15-26)32-18-22(16-28(32)34)29(35)30-17-21-6-4-20(2)5-7-21/h4-15,22H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t22-/m0/s1.

What are the key properties of (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126159725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).